Ajugareptansone A
TL;DR: Ajugareptansone A (CAS 79495-92-4) is a chemical compound with molecular formula C29H40O10 and molecular weight 548.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1R,4aR,5S,6R,8S,8aR)-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,6,7,8-hexahydronaphthalene-1,2'-oxirane]-2-yl] (2S)-2-methylbutanoate
Also Known As: Ajugareptansone A, [(1R,4aR,5S,6R,8S,8aR)-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,6,7,8-hexahydronaphthalene-1,2'-oxirane]-2-yl] (2S)-2-methylbutanoate, (1R,4aR,5S,6R,8S,8aR)-8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl (2S)-2-methylbutanoate, 8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate, Butanoic acid, 2-methyl-, (1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)-5-(2-(2,5-dihydro-5-oxo-3-furanyl)ethyl)octahydro-5,6-dimethyl-4-oxospiro(naphthalene-1(2H),2'-oxiran)-2-yl ester, (2S)-
| Molecular Formula | C29H40O10 |
|---|---|
| Molecular Weight | 548.26 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 135.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 12 |
| Exact Mass | 548.26215 |
| Heavy Atoms | 39 |
| Complexity | 1080.0 |
Chemical Identifiers
| CAS Number | 79495-92-4 |
|---|---|
| SMILES | CC[C@H](C)C(=O)OC1CC(=O)[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)CCC4=CC(=O)OC4 |
| InChIKey | XUXQPEZRTLXTOS-AWZHNGPISA-N |
Product Overview
Ajugareptansone A (CAS 79495-92-4), with molecular formula C29H40O10 and molecular weight 548.26 g/mol. IUPAC: [(1R,4aR,5S,6R,8S,8aR)-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,6,7,8-hexahydronaphthalene-1,2'-oxirane]-2-yl] (2S)-2-methylbutanoate.
Chemical Property Profile of Ajugareptansone A
Property Insights of Ajugareptansone A
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ajugareptansone A. The TPSA of 135.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ajugareptansone A. Following Lipinski's Rule of Five, Ajugareptansone A has 0 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ajugareptansone A?
The CAS number of Ajugareptansone A is 79495-92-4.
What is the molecular formula of Ajugareptansone A?
The molecular formula of Ajugareptansone A is C29H40O10.
What is the molecular weight of Ajugareptansone A?
The molecular weight of Ajugareptansone A is 548.26 g/mol.
Where can I buy Ajugareptansone A?
You can request a quote for Ajugareptansone A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ajugareptansone A?
Yes, KEHONG BIO provides custom synthesis services for Ajugareptansone A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.